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CPHYSICS
2007

Algorithms for the evolution of electronic properties in nanocrystals

13 years 10 months ago
Algorithms for the evolution of electronic properties in nanocrystals
We illustrate recent progress in developing algorithms for solving the Kohn-Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space grid and the use of damped-Chebyshev polynomial filtered subspace iteration. This procedure allows one to predict electronic properties for many materials across the nano-regime, i.e., from atoms to nanocrystals of sufficient size to replicate bulk properties. We will illustrate this method for large silicon quantum dots. Key words: Pseudopotentials, nanocrystals, density functional theory, silicon quantum dots
James R. Chelikowsky, Murilo L. Tiago, Yousef Saad
Added 13 Dec 2010
Updated 13 Dec 2010
Type Journal
Year 2007
Where CPHYSICS
Authors James R. Chelikowsky, Murilo L. Tiago, Yousef Saad, Yunkai Zhou
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